tert-butyl 2-[[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]methyl]pyrrole-1-carboxylate

C24H34N2O6 — CID 90406196

About tert-butyl 2-[[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]methyl]pyrrole-1-carboxylate

tert-butyl 2-[[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]methyl]pyrrole-1-carboxylate (PubChem CID 90406196) has the molecular formula C24H34N2O6 and a molecular weight of 446.54 g/mol. Its IUPAC name is tert-butyl 2-[[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]methyl]pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]methyl]pyrrole-1-carboxylate
• PubChem CID: 90406196
• Molecular Formula: C24H34N2O6
• Molecular Weight: 446.54 g/mol
• Exact Mass: 446.24
• IUPAC Name: tert-butyl 2-[[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]methyl]pyrrole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NCCC(O)c1cccc(OCc2cccn2C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C24H34N2O6/c1-23(2,3)31-21(28)25-13-12-20(27)17-9-7-11-19(15-17)30-16-18-10-8-14-26(18)22(29)32-24(4,5)6/h7-11,14-15,20,27H,12-13,16H2,1-6H3,(H,25,28)
• InChIKey: OIAFAIUBIPBGER-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 99.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.54
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]methyl]pyrrole-1-carboxylate?

The IUPAC name of tert-butyl 2-[[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]methyl]pyrrole-1-carboxylate (CID 90406196) is tert-butyl 2-[[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]methyl]pyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]methyl]pyrrole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]methyl]pyrrole-1-carboxylate is CC(C)(C)OC(=O)NCCC(O)c1cccc(OCc2cccn2C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl 2-[[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]methyl]pyrrole-1-carboxylate?

The InChIKey is OIAFAIUBIPBGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O6/c1-23(2,3)31-21(28)25-13-12-20(27)17-9-7-11-19(15-17)30-16-18-10-8-14-26(18)22(29)32-24(4,5)6/h7-11,14-15,20,27H,12-13,16H2,1-6H3,(H,25,28).

What are the key properties of tert-butyl 2-[[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]methyl]pyrrole-1-carboxylate?

tert-butyl 2-[[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]methyl]pyrrole-1-carboxylate has a molecular weight of 446.54 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]methyl]pyrrole-1-carboxylate is sourced from PubChem (CID 90406196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).